3-[2-[4-[[1-(furan-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-3-[(4-methoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one

C41H49N5O6 — CID 54557656

IUPAC3-[2-[4-[[1-(furan-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-3-[(4-methoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one
SMILESCOc1ccc(CC2(CCN3CCC(Nc4nc5ccccc5n4Cc4ccco4)CC3)CCN(Cc3cc(OC)c(OC)c(OC)c3)C2=O)cc1
InChIInChI=1S/C41H49N5O6/c1-48-32-13-11-29(12-14-32)26-41(18-22-45(39(41)47)27-30-24-36(49-2)38(51-4)37(25-30)50-3)17-21-44-19-15-31(16-20-44)42-40-43-34-9-5-6-10-35(34)46(40)28-33-8-7-23-52-33/h5-14,23-25,31H,15-22,26-28H2,1-4H3,(H,42,43)
InChIKeyZOHDWRZYXAXKPU-UHFFFAOYSA-N
MW707.87 g/mol
LogP6.64
Rot. Bonds15

About 3-[2-[4-[[1-(furan-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-3-[(4-methoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one

3-[2-[4-[[1-(furan-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-3-[(4-methoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one (PubChem CID 54557656) has the molecular formula C41H49N5O6 and a molecular weight of 707.87 g/mol. Its IUPAC name is 3-[2-[4-[[1-(furan-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-3-[(4-methoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-[2-[4-[[1-(furan-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-3-[(4-methoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one
PubChem CID54557656
Molecular FormulaC41H49N5O6
Molecular Weight707.87 g/mol
Exact Mass707.37
IUPAC Name3-[2-[4-[[1-(furan-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-3-[(4-methoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one
SMILESCOc1ccc(CC2(CCN3CCC(Nc4nc5ccccc5n4Cc4ccco4)CC3)CCN(Cc3cc(OC)c(OC)c(OC)c3)C2=O)cc1
InChIInChI=1S/C41H49N5O6/c1-48-32-13-11-29(12-14-32)26-41(18-22-45(39(41)47)27-30-24-36(49-2)38(51-4)37(25-30)50-3)17-21-44-19-15-31(16-20-44)42-40-43-34-9-5-6-10-35(34)46(40)28-33-8-7-23-52-33/h5-14,23-25,31H,15-22,26-28H2,1-4H3,(H,42,43)
InChIKeyZOHDWRZYXAXKPU-UHFFFAOYSA-N
XLogP6.64
TPSA103.46 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.87
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[[1-(furan-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-3-[(4-methoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one?
The IUPAC name of 3-[2-[4-[[1-(furan-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-3-[(4-methoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one (CID 54557656) is 3-[2-[4-[[1-(furan-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-3-[(4-methoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 3-[2-[4-[[1-(furan-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-3-[(4-methoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for 3-[2-[4-[[1-(furan-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-3-[(4-methoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one is COc1ccc(CC2(CCN3CCC(Nc4nc5ccccc5n4Cc4ccco4)CC3)CCN(Cc3cc(OC)c(OC)c(OC)c3)C2=O)cc1.
What is the InChIKey of 3-[2-[4-[[1-(furan-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-3-[(4-methoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one?
The InChIKey is ZOHDWRZYXAXKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49N5O6/c1-48-32-13-11-29(12-14-32)26-41(18-22-45(39(41)47)27-30-24-36(49-2)38(51-4)37(25-30)50-3)17-21-44-19-15-31(16-20-44)42-40-43-34-9-5-6-10-35(34)46(40)28-33-8-7-23-52-33/h5-14,23-25,31H,15-22,26-28H2,1-4H3,(H,42,43).
What are the key properties of 3-[2-[4-[[1-(furan-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-3-[(4-methoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one?
3-[2-[4-[[1-(furan-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-3-[(4-methoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one has a molecular weight of 707.87 g/mol, XLogP of 6.64, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[[1-(furan-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-3-[(4-methoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 54557656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).